2-[(Z)-4-(2-iodopropoxy)but-2-enoxy]ethanamine

C9H18INO2 — CID 135173607

IUPAC2-[(Z)-4-(2-iodopropoxy)but-2-enoxy]ethanamine
SMILESCC(I)COC/C=C\COCCN
InChIInChI=1S/C9H18INO2/c1-9(10)8-13-6-3-2-5-12-7-4-11/h2-3,9H,4-8,11H2,1H3/b3-2-
InChIKeyKBZYFGJHHYNIEK-IHWYPQMZSA-N
MW299.15 g/mol
LogP1.36
Rot. Bonds8

About 2-[(Z)-4-(2-iodopropoxy)but-2-enoxy]ethanamine

2-[(Z)-4-(2-iodopropoxy)but-2-enoxy]ethanamine (PubChem CID 135173607) has the molecular formula C9H18INO2 and a molecular weight of 299.15 g/mol. Its IUPAC name is 2-[(Z)-4-(2-iodopropoxy)but-2-enoxy]ethanamine.

Molecular Properties

Compound Name2-[(Z)-4-(2-iodopropoxy)but-2-enoxy]ethanamine
PubChem CID135173607
Molecular FormulaC9H18INO2
Molecular Weight299.15 g/mol
Exact Mass299.04
IUPAC Name2-[(Z)-4-(2-iodopropoxy)but-2-enoxy]ethanamine
SMILESCC(I)COC/C=C\COCCN
InChIInChI=1S/C9H18INO2/c1-9(10)8-13-6-3-2-5-12-7-4-11/h2-3,9H,4-8,11H2,1H3/b3-2-
InChIKeyKBZYFGJHHYNIEK-IHWYPQMZSA-N
XLogP1.36
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-4-(2-iodopropoxy)but-2-enoxy]ethanamine?
The IUPAC name of 2-[(Z)-4-(2-iodopropoxy)but-2-enoxy]ethanamine (CID 135173607) is 2-[(Z)-4-(2-iodopropoxy)but-2-enoxy]ethanamine.
What is the SMILES notation for 2-[(Z)-4-(2-iodopropoxy)but-2-enoxy]ethanamine?
The canonical SMILES for 2-[(Z)-4-(2-iodopropoxy)but-2-enoxy]ethanamine is CC(I)COC/C=C\COCCN.
What is the InChIKey of 2-[(Z)-4-(2-iodopropoxy)but-2-enoxy]ethanamine?
The InChIKey is KBZYFGJHHYNIEK-IHWYPQMZSA-N. The full InChI is InChI=1S/C9H18INO2/c1-9(10)8-13-6-3-2-5-12-7-4-11/h2-3,9H,4-8,11H2,1H3/b3-2-.
What are the key properties of 2-[(Z)-4-(2-iodopropoxy)but-2-enoxy]ethanamine?
2-[(Z)-4-(2-iodopropoxy)but-2-enoxy]ethanamine has a molecular weight of 299.15 g/mol, XLogP of 1.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-4-(2-iodopropoxy)but-2-enoxy]ethanamine is sourced from PubChem (CID 135173607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).